From chemistry-request@www.ccl.net Wed Dec 9 09:21:20 1998 Received: from cliff.uottawa.ca (root@cliff.uottawa.ca [137.122.6.65]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA07668 Wed, 9 Dec 1998 09:21:16 -0500 (EST) Received: from oreo.science.uottawa.ca (oreo.science.uottawa.ca [137.122.43.15]) by cliff.uottawa.ca (8.9.1/8.9.1) with ESMTP id JAA47538 for ; Wed, 9 Dec 1998 09:21:17 -0500 Received: from OREO/SpoolDir by oreo.science.uottawa.ca (Mercury 1.43); 9 Dec 98 09:21:28 GMT-5 Received: from SpoolDir by OREO (Mercury 1.43); 9 Dec 98 09:21:17 GMT-5 Received: from erik (137.122.43.165) by oreo.science.uottawa.ca (Mercury 1.43); 9 Dec 98 09:21:14 GMT-5 Sender: boufer@uottawa.ca Message-ID: <366E8304.41C6@cennas.nhmfl.gov> Date: Wed, 09 Dec 1998 09:02:44 -0500 From: boufer Organization: None X-Mailer: Mozilla 2.02 (X11; I; AIX 1) MIME-Version: 1.0 To: "Comp. Chem. List" Subject: Lorentz model and Molecular orbitals ? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all, I was wondering if anybody knows about a work in which the Lorentz atomic model is related to orbitals~(atomic or molecular) ? -- Ahmed From chemistry-request@www.ccl.net Wed Dec 9 10:11:21 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA08059 Wed, 9 Dec 1998 10:11:21 -0500 (EST) Received: from mail1.its.rpi.edu (root@mail1.its.rpi.edu [128.113.100.7]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA20827 for ; Wed, 9 Dec 1998 10:11:20 -0500 (EST) Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail1.its.rpi.edu (8.8.8/8.8.6) with SMTP id KAA188506; Wed, 9 Dec 1998 10:12:18 -0500 Message-ID: <366E8FD7.6BC7@rpi.edu> Date: Wed, 09 Dec 1998 09:57:41 -0500 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: help@gaussian.com CC: chemistry@ccl.net Subject: Transition State Searching using EF Mode Walking Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Mike, Dave and Doug (..etc) We're having an unusual problem here with transition state optimization of a medium-sized molecule using opt=(ts,ef). The geometry seems correct in terms of Z-matrix variables, and will go through an FOPT cycle in which the attacking species simply moves away from the reactant. When opt=ts is attempted, the "Wrong Number of Negative Eigenvalues" message comes up, but I'm not too surprised about that. Usually, we've had good luck with the EF mode-walking approach when other things fail. In this case, the EF mode-walking fails with a message that says: "Initef fails: Wrong number of Degrees of Freedom (Supposed to be 1-50 but 54 are found)". What's up here? Any advice would be appreciated. Curt Breneman RPI Chemistry From chemistry-request@www.ccl.net Wed Dec 9 15:30:57 1998 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA10350 Wed, 9 Dec 1998 15:30:54 -0500 (EST) Received: from localhost by dedalus.lcc.ufmg.br (AIX 3.2/UCB 5.64/4.03) id AA23261; Wed, 9 Dec 1998 18:30:30 -0200 Organization: Universidade Federal de Minas Gerais - LCC - Brasil Date: Wed, 9 Dec 1998 18:30:30 -0200 (BDB) From: ramon kleber da rocha To: Computational Chemistry Mailing List Subject: DIBUG Mailing list Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Does anybody have any news about DIBUG (Discover Insight Biosym Users Group) mailing list? I have been tried to find something about it on WWW without success. In fact the last new I found was about two years ago. Best regards. ________________________________________________________________________________ Ramon Kleber da Rocha, MSc. VOICE +55-31-499-5765 e-mail rkrocha@dedalus.lcc.ufmg.br FAX +55-31-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal - NEQUIM - http://www.qui.ufmg.br/~nequim Departamento de Quimica - Instituto de Ciencias Exatas Universidade Federal de Minas Gerais Av. Presidente Antonio Carlos, 6627 Campus Pampulha CEP 31-270-901 - Belo Horizonte - Minas Gerais - Brasil ________________________________________________________________________________ From chemistry-request@www.ccl.net Tue Dec 8 03:47:03 1998 Received: from mail.beilstein.com (mail.beilstein.com [199.222.33.210]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA13361 Tue, 8 Dec 1998 03:47:02 -0500 (EST) Received: from NB_BKA.beilstein.de ([195.232.124.71]) by mail.beilstein.com (8.8.7/8.8.7) with SMTP id CAA12048; Tue, 8 Dec 1998 02:44:23 -0600 Message-Id: <3.0.32.19981208005556.007a0dc0@mail.beilstein.com> X-Sender: yschickel@mail.beilstein.com X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 08 Dec 1998 10:11:23 +0100 To: chminf-l@listserv.indiana.edu, chemistry@www.ccl.net From: Yvonne Schickel Subject: Announcing AutoNom 4.0 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" PRESS RELEASE (7th December, 1998) Beilstein Informationssysteme GmbH Yvonne Schickel (phone: +49-69-5050 4240; e-mail: yschickel@beilstein.com) For Immediate Release Beilstein Announces Enhancements to its Chemical Naming Software "AutoNom" London, UK --- Beilstein Informationssysteme GmbH introduced today version 4.0 of AutoNom (TM) (Automatic Nomenclature). AutoNom, for Windows and Macintosh operating systems, uses a proprietary algorithm based on IUPAC nomenclature rules to generate IUPAC names automatically from chemical structures. The 4.0 version of AutoNom adds the following new functionality: o Chiral interpretation (R,S configurations) and double-bond topology (E,Z descriptors).... o Support for CAS ring-system naming conventions.... o Ability to number atom locants within named structures... For complete information, please consult http://www.beilstein.com. AutoNom is a registered trademark of Beilstein Institut fuer Literatur der Organischen Chemie licensed to Beilstein Chemiedaten & Software GmbH and Beilstein Informationssysteme GmbH. All rights reserved. From chemistry-request@www.ccl.net Tue Dec 8 06:04:50 1998 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA13899 Tue, 8 Dec 1998 06:04:38 -0500 (EST) Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.1a/8.9.0/schn) with SMTP id MAA01902; Tue, 8 Dec 1998 12:04:09 +0100 (MET) From: "Stefan Fau" To: "=?iso-8859-1?Q?Marta_For=E9s_i_Bocsh?=" Cc: "CCL" Subject: Re: Energy value for a specific initial orbital set Date: Tue, 8 Dec 1998 12:04:59 +0100 Message-ID: <000201be229a$9904a900$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 In-Reply-To: <3668178E.7DA96BA4@stark.udg.es> X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id GAA13900 Dear Marta, you can get the SCF-energy of your guess from any SCF-method using the #p command line option. In the case of direct SCF (with maxcyc=1 for the sake of speed), you get some lines like the following; Cycle 1 Pass 1 IDiag 1: E= -.159893374700988D+01 DIIS: error= 6.15D-02 at cycle 1. T= 669. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF .00e >EF Err=0.0D+00 RMSDP=1.26D-02 MaxDP=5.12D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -1.06975649801 A.U. after 2 cycles Convg = .1261D-01 -V/T = 2.1068 S**2 = .0000 KE= 9.665348275766D-01 PE=-3.192567796550D+00 EE= 6.270992219632D-01 Convergence failure -- run terminated. The line E=... gives you the SCF-energy. It is the same value with all SCF-methods and sometimes labeled EE=... Stefan ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de